71601 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 7 2 8 2 9 2 10 2 11 2 12 2 1 1 1 2 2 3 3 4 4 5 5 6 2 3 7 4 8 5 9 6 10 6 11 12 2 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.8432 1.384 -0.5407 0.5408 -1.384 -0.8432 1.4997 2.4615 -0.9617 0.9618 -2.4615 -1.4997 1.1111 -0.1746 1.2858 -1.2857 0.1747 -1.1112 1.9763 -0.3106 2.287 -2.2869 0.3107 -1.9764 0 0 0 0 0 0 0 0.0001 -0.0001 -0.0001 0.0001 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000117B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 9295002518212844578 20096714 4 9079108973081305453 21015797 1 18410856563934756864 21040471 1 9295021162354815363 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 1.59 1.59 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 251.97 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 67.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.15 10 0.15 11 0.15 12 0.15 2 -0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.15 8 0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 1 2 3 4 5 6 rings 6 0 0 0 0 0 0 6 1 1